Information card for entry 7152237

Structure parameters

• Chemical name: Cyclo-bis-(urea-3,6-dichlorocarbazole)2[(n-Bu)4NCl]
• Formula: C58 H86 Cl6 N8 O2
• Calculated formula: C58 H86 Cl6 N8 O2
• SMILES: c12c3cc(cc1c1cc(cc(c1[nH]2)NC(=O)Nc1c2c(cc(c1)Cl)c1cc(cc(c1[nH]2)NC(=O)N3)Cl)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
• Title of publication: Fluorogenic sensing of CH(3)CO(2)(-) and H(2)PO(4)(-) by ditopic receptor through conformational change.
• Authors of publication: Ahmed, Nisar; Suresh, Vangaru; Shirinfar, Bahareh; Geronimo, Inacrist; Bist, Amita; Hwang, In-Chul; Kim, Kwang S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2094 - 2100
• a: 13.644 ± 0.003 Å
• b: 15.163 ± 0.003 Å
• c: 16.546 ± 0.004 Å
• α: 84.368 ± 0.004°
• β: 78.777 ± 0.004°
• γ: 72.6 ± 0.004°
• Cell volume: 3201.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.237
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No